[Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Paolo Giannozzi]

Oh well. Please try the following patch:

diff --git a/PW/src/new_ns.f90 b/PW/src/new_ns.f90
index e6bd283b7..53552c1e3 100644
--- a/PW/src/new_ns.f90
+++ b/PW/src/new_ns.f90
@@ -333,10 +333,10 @@ SUBROUTINE new_ns_nc(ns)
   DO ik = 1, nks

      npw = ngk (ik)
-     IF (nks > 1) &
+     IF (nks > 1) THEN
         CALL get_buffer  (evc, nwordwfc, iunwfc, ik)
-
-     CALL get_buffer (wfcU, nwordwfcU, iunhub, ik)
+        CALL get_buffer (wfcU, nwordwfcU, iunhub, ik)
+     END IF
      !
      ! make the projection - FIXME: use ZGEMM or calbec instead
      !


On Tue, Feb 6, 2018 at 5:10 AM, Christoph Wolf <wolf.christoph at qns.science>
wrote:

> The following example crashes with 1 k_point but works if you increase the
> kpoints (tested on qe 6.2 with intel compiler)
>
> &SYSTEM
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> occupations="fixed",
> nat=2,ntyp=2,tot_charge=0.000000,
>  noncolin=.true., lspinorb=.true.
> starting_magnetization(1)=0.3, starting_magnetization(2)=0.0
>     lda_plus_u=.true.
>     lda_plus_u_kind=1
>     Hubbard_U(2)=2.2
>     Hubbard_J(2,2)=1.75
>     Hubbard_J(2,1)=0.0
> /
> &ELECTRONS
> mixing_beta=0.7,conv_thr=1D-9,diago_thr_init=1D-11,electron_maxstep=150
> /
> ATOMIC_SPECIES
> O 15.999 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
> Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS (angstrom)
> Fe 0.0000 0.0000 0.0000
> O  0.0000 0.0000 1.82000
> K_POINTS (automatic)
>  1 1 1 0 0 0
>
>
> gives:
>
>      iteration #  1     ecut=    60.00 Ry     beta= 0.70
>      Davidson diagonalization with overlap
>      c_bands:  1 eigenvalues not converged
>      ethr =  1.00E-11,  avg # of iterations = 40.0
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>      Error in routine davcio (13):
>      error while reading from file ".//SOC.hub1"
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
> (the file SOC.hub1 is created but has 0 bytes).
>
>
> now increasing the k points to 1 2 1 0 0 0 the calculation runs to end;
>
> Note that the values above are a maybe a bit random as I was just trying
> to figure out where the error comes from!
>
> HTH,
>
> Chris
>
>
>
> On Sun, Feb 4, 2018 at 9:00 PM, Christoph Wolf <wolf.christoph at qns.science
> > wrote:
>
>> Dear all,
>>
>> sorry for the late response; the problem seems to be that I have
>> specified only one k-point. The system complains about gamma tricks but not
>> about a single k point (1 1 1 0 0 0), when I double the k points the files
>> are properly written!
>>
>> Thanks for your help!
>>
>> Chris
>>
>> On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf <
>> wolf.christoph at qns.science> wrote:
>>
>>> Dear all,
>>>
>>> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
>>> however the calculation fails after the first iteration of the SCF cycle
>>> with an i/o error and complains about the missing prefix.hub1 file, which
>>> is, indeed, empty; The calculation works without hubbard_U or without
>>> noncolin (only LSDA) but not both.
>>>
>>> Is this not implemented or does the error lie on my side?
>>>
>>> &SYSTEM
>>> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
>>> starting_magnetization(1)=1,occupations="fixed",
>>> nat=2,ntyp=2,tot_charge=0.000000,
>>> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
>>> lspinorb=.true.
>>> /
>>>
>>> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>>>
>>> Any help is greatly appreciated!
>>>
>>> Best,
>>> Chris
>>> --
>>> Postdoctoral Researcher
>>> Center for Quantum Nanoscience, Institute for Basic Science
>>> Ewha Womans University, Seoul, South Korea
>>>
>>>
>>
>>
>> --
>> Postdoctoral Researcher
>> Center for Quantum Nanoscience, Institute for Basic Science
>> Ewha Womans University, Seoul, South Korea
>>
>>
>
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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